CHEBI:8944 - S-adenosyl-4-methylthio-2-oxobutanoic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name S-adenosyl-4-methylthio-2-oxobutanoic acid
ChEBI ID CHEBI:8944
ChEBI ASCII Name S-adenosyl-4-methylthio-2-oxobutanoic acid
Definition A sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C15H20N5O6S
Net Charge +1
Average Mass 398.41540
Monoisotopic Mass 398.113
InChI InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1
InChIKey UOKVQQMBGVMXPU-CJPDYEHRSA-O
SMILES C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Metabolite of Species Details
Escherichia coli (NCBI:txid562) See: PubMed
Roles Classification
Biological Role(s): Escherichia coli metabolite
Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944) has functional parent 4-methylthio-2-oxobutanoic acid (CHEBI:33574)
S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944) has role Escherichia coli metabolite (CHEBI:76971)
S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944) is a organic cation (CHEBI:25697)
S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944) is a sulfonium compound (CHEBI:26830)
S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944) is conjugate acid of S-adenosyl-4-methylthio-2-oxobutanoate (CHEBI:16490)
Incoming S-adenosyl-4-methylthio-2-oxobutanoate (CHEBI:16490) is conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid (CHEBI:8944)
IUPAC Name
(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfanium
Synonyms Sources
(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium IUPAC
S-Adenosyl-4-methylthio-2-oxobutanoate KEGG COMPOUND
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfonium IUPAC
Manual Xref Database
C04425 KEGG COMPOUND
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Last Modified
25 January 2016